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dc.contributor.authorLowitzer, S.
dc.contributor.authorWilson, D.
dc.contributor.authorWinkler, B.
dc.contributor.authorMilman, V.
dc.contributor.authorGale, Julian
dc.identifier.citationLowitzer, Stephan and Wilson, Dan J. and Winkler, Bjorn and Milman, Victor and Gale, Julian D. 2008. Defect properties of albite: a combined empirical potential and density functional theory study. Physical and Chemistry of Minerals 35: pp. 129-135.

Knowledge of the defect properties of Lunar and Mercurian minerals has recently become important, with the advent of models which attempt to explain the formation of the thin exosphere of these celestial bodies. Here, we have calculated the formation energies of sodium and oxygen vacancies in the mineral albite (NaAlSi3O8), as well as the Schottky defect energy for the removal of a Na2O unit. We have employed both the supercell and Mott-Littleton approaches, using Kohn-Sham density functional theory and classical interatomic potential methods. As well as reporting the defect energies and structures, we comment upon the relative merits of the methods used.

dc.subjectFirst-principles calculations
dc.subjectEmpirical potentials calculations
dc.subjectPoint defects
dc.titleDefect properties of albite: a combined empirical potential and density functional theory study
dc.typeJournal Article
dcterms.source.titlePhysical and Chemistry of Minerals

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curtin.departmentNanochemistry Research Institute (Research Institute)
curtin.accessStatusFulltext not available
curtin.facultyNanochemistry Research Institute (NRI)
curtin.facultyFaculty of Science and Engineering

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